MMsINC Database Search


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MMsINC code: MMs01497446

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(CCNC(=O)c2ncccc2)C1=O

InChI:

InChI=1/C18H15N3O3S/c22-16(14-8-4-5-9-19-14)20-10-11-21-17(23)15(25-18(21)24)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,20,22)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6663 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -3.81992	SlogP: 2.5479	Reactive groups: 0

Topological Properties
Globularity: 0.028642	Sterimol/B1: 2.81267	Sterimol/B2: 3.88885	Sterimol/B3: 3.95393
Sterimol/B4: 4.45412	Sterimol/L: 20.8054

Surface and Volume Properties
Accessible surface: 606.831	Positive charged surface: 335.168	Negative charged surface: 271.663	Volume: 317.5
Hydrophobic surface: 438.068	Hydrophilic surface: 168.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.